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Quantifying Thermal Disorder in Metal–Organic Frameworks: Lattice Dynamics and Molecular Dynamics Simulations of Hybrid Formate Perovskites
[Image: see text] Hybrid organic–inorganic materials are mechanically soft, leading to large thermoelastic effects which can affect properties such as electronic structure and ferroelectric ordering. Here we use a combination of ab initio lattice dynamics and molecular dynamics to study the finite t...
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| Publicado no: | J Phys Chem C Nanomater Interfaces |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2016
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5345892/ https://ncbi.nlm.nih.gov/pubmed/28298951 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.6b10714 |
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